3-ethyl-2-N-(4-methyl-3-tetradecan-2-ylhexadec-1-en-2-yl)-4-N-propan-2-ylpentane-2,4-diamine

C41H84N2 — CID 89152555

IUPAC3-ethyl-2-N-(4-methyl-3-tetradecan-2-ylhexadec-1-en-2-yl)-4-N-propan-2-ylpentane-2,4-diamine
SMILESC=C(NC(C)C(CC)C(C)NC(C)C)C(C(C)CCCCCCCCCCCC)C(C)CCCCCCCCCCCC
InChIInChI=1S/C41H84N2/c1-11-14-16-18-20-22-24-26-28-30-32-35(6)41(36(7)33-31-29-27-25-23-21-19-17-15-12-2)39(10)43-38(9)40(13-3)37(8)42-34(4)5/h34-38,40-43H,10-33H2,1-9H3
InChIKeyRTOGWKGLOFLFHW-UHFFFAOYSA-N
MW605.14 g/mol
LogP13.40
Rot. Bonds32

About 3-ethyl-2-N-(4-methyl-3-tetradecan-2-ylhexadec-1-en-2-yl)-4-N-propan-2-ylpentane-2,4-diamine

3-ethyl-2-N-(4-methyl-3-tetradecan-2-ylhexadec-1-en-2-yl)-4-N-propan-2-ylpentane-2,4-diamine (PubChem CID 89152555) has the molecular formula C41H84N2 and a molecular weight of 605.14 g/mol. Its IUPAC name is 3-ethyl-2-N-(4-methyl-3-tetradecan-2-ylhexadec-1-en-2-yl)-4-N-propan-2-ylpentane-2,4-diamine.

Molecular Properties

Compound Name3-ethyl-2-N-(4-methyl-3-tetradecan-2-ylhexadec-1-en-2-yl)-4-N-propan-2-ylpentane-2,4-diamine
PubChem CID89152555
Molecular FormulaC41H84N2
Molecular Weight605.14 g/mol
Exact Mass604.66
IUPAC Name3-ethyl-2-N-(4-methyl-3-tetradecan-2-ylhexadec-1-en-2-yl)-4-N-propan-2-ylpentane-2,4-diamine
SMILESC=C(NC(C)C(CC)C(C)NC(C)C)C(C(C)CCCCCCCCCCCC)C(C)CCCCCCCCCCCC
InChIInChI=1S/C41H84N2/c1-11-14-16-18-20-22-24-26-28-30-32-35(6)41(36(7)33-31-29-27-25-23-21-19-17-15-12-2)39(10)43-38(9)40(13-3)37(8)42-34(4)5/h34-38,40-43H,10-33H2,1-9H3
InChIKeyRTOGWKGLOFLFHW-UHFFFAOYSA-N
XLogP13.40
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds32
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.14
LogP ≤ 513.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-N-(4-methyl-3-tetradecan-2-ylhexadec-1-en-2-yl)-4-N-propan-2-ylpentane-2,4-diamine?
The IUPAC name of 3-ethyl-2-N-(4-methyl-3-tetradecan-2-ylhexadec-1-en-2-yl)-4-N-propan-2-ylpentane-2,4-diamine (CID 89152555) is 3-ethyl-2-N-(4-methyl-3-tetradecan-2-ylhexadec-1-en-2-yl)-4-N-propan-2-ylpentane-2,4-diamine.
What is the SMILES notation for 3-ethyl-2-N-(4-methyl-3-tetradecan-2-ylhexadec-1-en-2-yl)-4-N-propan-2-ylpentane-2,4-diamine?
The canonical SMILES for 3-ethyl-2-N-(4-methyl-3-tetradecan-2-ylhexadec-1-en-2-yl)-4-N-propan-2-ylpentane-2,4-diamine is C=C(NC(C)C(CC)C(C)NC(C)C)C(C(C)CCCCCCCCCCCC)C(C)CCCCCCCCCCCC.
What is the InChIKey of 3-ethyl-2-N-(4-methyl-3-tetradecan-2-ylhexadec-1-en-2-yl)-4-N-propan-2-ylpentane-2,4-diamine?
The InChIKey is RTOGWKGLOFLFHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H84N2/c1-11-14-16-18-20-22-24-26-28-30-32-35(6)41(36(7)33-31-29-27-25-23-21-19-17-15-12-2)39(10)43-38(9)40(13-3)37(8)42-34(4)5/h34-38,40-43H,10-33H2,1-9H3.
What are the key properties of 3-ethyl-2-N-(4-methyl-3-tetradecan-2-ylhexadec-1-en-2-yl)-4-N-propan-2-ylpentane-2,4-diamine?
3-ethyl-2-N-(4-methyl-3-tetradecan-2-ylhexadec-1-en-2-yl)-4-N-propan-2-ylpentane-2,4-diamine has a molecular weight of 605.14 g/mol, XLogP of 13.40, 32 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-N-(4-methyl-3-tetradecan-2-ylhexadec-1-en-2-yl)-4-N-propan-2-ylpentane-2,4-diamine is sourced from PubChem (CID 89152555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).